N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide

C18H17FN2O4 — CID 9084759

IUPACN'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)c2ccccc2F)cc(OC)c1
InChIInChI=1S/C18H17FN2O4/c1-24-13-9-12(10-14(11-13)25-2)7-8-17(22)20-21-18(23)15-5-3-4-6-16(15)19/h3-11H,1-2H3,(H,20,22)(H,21,23)/b8-7+
InChIKeyXPASFWRHWSOKAC-BQYQJAHWSA-N
MW344.34 g/mol
LogP2.32
Rot. Bonds5

About N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide

N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide (PubChem CID 9084759) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
PubChem CID9084759
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC NameN'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
SMILESCOc1cc(/C=C/C(=O)NNC(=O)c2ccccc2F)cc(OC)c1
InChIInChI=1S/C18H17FN2O4/c1-24-13-9-12(10-14(11-13)25-2)7-8-17(22)20-21-18(23)15-5-3-4-6-16(15)19/h3-11H,1-2H3,(H,20,22)(H,21,23)/b8-7+
InChIKeyXPASFWRHWSOKAC-BQYQJAHWSA-N
XLogP2.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide
CID 47035309
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 9402292
2-chloro-N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 35929315
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664716
5-chloro-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 9278532
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
(E)-N-(2,5-difluorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 17419491
N'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 923611
3,5-dimethoxy-N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9496126
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
N'-[3-(4-methoxyphenyl)prop-2-enoyl]-2-prop-2-enoxybenzohydrazide
CID 4929146
N'-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-3,5-dimethoxybenzohydrazide
CID 4813321

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide (CID 9084759) is N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide is COc1cc(/C=C/C(=O)NNC(=O)c2ccccc2F)cc(OC)c1.
What is the InChIKey of N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide?
The InChIKey is XPASFWRHWSOKAC-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-24-13-9-12(10-14(11-13)25-2)7-8-17(22)20-21-18(23)15-5-3-4-6-16(15)19/h3-11H,1-2H3,(H,20,22)(H,21,23)/b8-7+.
What are the key properties of N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide?
N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide has a molecular weight of 344.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 9084759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).